N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide

C23H26BrN3O3 — CID 1243519

IUPACN-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide
SMILESCc1cc(C(C)(C)C)ccc1OCC(=O)/N=N/c1c(O)n(C)c2c(C)cc(Br)cc12
InChIInChI=1S/C23H26BrN3O3/c1-13-9-15(23(3,4)5)7-8-18(13)30-12-19(28)25-26-20-17-11-16(24)10-14(2)21(17)27(6)22(20)29/h7-11,29H,12H2,1-6H3/b26-25+
InChIKeyIBTSJJYMSCHUSR-OCEACIFDSA-N
MW472.38 g/mol
LogP6.25
Rot. Bonds4

About N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide

N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide (PubChem CID 1243519) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide
PubChem CID1243519
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide
SMILESCc1cc(C(C)(C)C)ccc1OCC(=O)/N=N/c1c(O)n(C)c2c(C)cc(Br)cc12
InChIInChI=1S/C23H26BrN3O3/c1-13-9-15(23(3,4)5)7-8-18(13)30-12-19(28)25-26-20-17-11-16(24)10-14(2)21(17)27(6)22(20)29/h7-11,29H,12H2,1-6H3/b26-25+
InChIKeyIBTSJJYMSCHUSR-OCEACIFDSA-N
XLogP6.25
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(3E)-5-Bromo-2-oxo-2,3-dihydro-1H-indol-3-ylidene]-2-phenoxypropanehydrazide
CID 4090679
N'-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2-(2-methylphenoxy)acetohydrazide
CID 3559565
N'-(5-bromo-2-oxo-3-indolyl)-2-(2,6-dimethylphenoxy)acetohydrazide
CID 1517574
(Z)-N'-(1-benzyl-5-bromo-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5r)
CID 137179341
(Z)-N'-(5-bromo-1-(4-bromobenzyl)-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5t)
CID 137179343
N-(5-Bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1104267
2-(2,4-dimethylphenoxy)-N-[(E)-(2-oxo-1-prop-2-enylindol-3-ylidene)amino]acetamide
CID 1216112
N'-{(3Z)-5-bromo-1-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-(2,6-dimethylphenoxy)acetohydrazide
CID 3822051
2-(4-Methoxyphenoxy)-N-[(Z)-(1-methyl-2-oxo-indolin-3-ylidene)amino]acetamide
CID 788848
(E)-N'-(5,7-dibromo-2-oxoindolin-3-ylidene)-2-(4-methoxyphenoxy)acetohydrazide
CID 1121962
(E)-N'-(5-bromo-1-((diethylamino)methyl)-2-oxoindolin-3-ylidene)-2-(4-methoxyphenyl)acetohydrazide
CID 1906506
2-(2-bromo-4-methylphenoxy)-N'-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetohydrazide
CID 1352045

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide?
The IUPAC name of N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide (CID 1243519) is N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide.
What is the SMILES notation for N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide?
The canonical SMILES for N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide is Cc1cc(C(C)(C)C)ccc1OCC(=O)/N=N/c1c(O)n(C)c2c(C)cc(Br)cc12.
What is the InChIKey of N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide?
The InChIKey is IBTSJJYMSCHUSR-OCEACIFDSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-13-9-15(23(3,4)5)7-8-18(13)30-12-19(28)25-26-20-17-11-16(24)10-14(2)21(17)27(6)22(20)29/h7-11,29H,12H2,1-6H3/b26-25+.
What are the key properties of N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide?
N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide has a molecular weight of 472.38 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-2-(4-tert-butyl-2-methylphenoxy)acetamide is sourced from PubChem (CID 1243519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).